Information card for entry 4518567

Structure parameters

• Formula: C21 H30 Cl2 N3 Ni O P
• Calculated formula: C21 H30 Cl2 N3 Ni O P
• SMILES: [Ni]12([n]3c(N[P]1(C(C)(C)C)C(C)(C)C)ccc1c3c3[n]2cccc3cc1)Cl.[Cl-].OC
• Title of publication: Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction
• Authors of publication: Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 4071 - 4076
• a: 14.2865 ± 0.0015 Å
• b: 11.363 ± 0.0013 Å
• c: 14.9046 ± 0.0016 Å
• α: 90°
• β: 109.571 ± 0.004°
• γ: 90°
• Cell volume: 2279.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No